1-O,1-O-diethyl 4-O-methyl (3E)-2-methylbuta-1,3-diene-1,1,4-tricarboxylate

C13H18O6 — CID 134993328

IUPAC1-O,1-O-diethyl 4-O-methyl (3E)-2-methylbuta-1,3-diene-1,1,4-tricarboxylate
SMILESCCOC(=O)C(C(=O)OCC)=C(C)/C=C/C(=O)OC
InChIInChI=1S/C13H18O6/c1-5-18-12(15)11(13(16)19-6-2)9(3)7-8-10(14)17-4/h7-8H,5-6H2,1-4H3/b8-7+
InChIKeyOPBGSOAXLOMTHH-BQYQJAHWSA-N
MW270.28 g/mol
LogP1.16
Rot. Bonds6

About 1-O,1-O-diethyl 4-O-methyl (3E)-2-methylbuta-1,3-diene-1,1,4-tricarboxylate

1-O,1-O-diethyl 4-O-methyl (3E)-2-methylbuta-1,3-diene-1,1,4-tricarboxylate (PubChem CID 134993328) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is 1-O,1-O-diethyl 4-O-methyl (3E)-2-methylbuta-1,3-diene-1,1,4-tricarboxylate.

Molecular Properties

Compound Name1-O,1-O-diethyl 4-O-methyl (3E)-2-methylbuta-1,3-diene-1,1,4-tricarboxylate
PubChem CID134993328
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name1-O,1-O-diethyl 4-O-methyl (3E)-2-methylbuta-1,3-diene-1,1,4-tricarboxylate
SMILESCCOC(=O)C(C(=O)OCC)=C(C)/C=C/C(=O)OC
InChIInChI=1S/C13H18O6/c1-5-18-12(15)11(13(16)19-6-2)9(3)7-8-10(14)17-4/h7-8H,5-6H2,1-4H3/b8-7+
InChIKeyOPBGSOAXLOMTHH-BQYQJAHWSA-N
XLogP1.16
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-O,1-O-diethyl 4-O-methyl (3E)-2-methylbuta-1,3-diene-1,1,4-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl (Z)-but-2-enedioate;ethyl acetate
CID 174859797
5-O-ethyl 1-O-methyl 4-methylidenepent-2-enedioate
CID 173366689
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate
CID 87630975
4-O-ethyl 1-O-[(E)-4-methoxy-4-oxobut-2-enoyl] (E)-2-methylbut-2-enedioate
CID 146540945
6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate
CID 87458458
1-O,1-O-diethyl 2-O-methyl ethene-1,1,2-tricarboxylate
CID 12574374
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
CID 160615105
CID 160615105
dimethyl (Z)-but-2-enedioate;triethoxysilane
CID 174885500
bis(3-ethoxy-2-methyl-3-oxoprop-1-enyl) (Z)-but-2-enedioate
CID 174579403
diethyl (E,4Z)-4-[[(2-methoxy-2-oxoethyl)amino]methylidene]pent-2-enedioate
CID 15416831
4-O-(1-ethoxycarbonyloxyethyl) 1-O-methyl but-2-enedioate
CID 72529787

Frequently Asked Questions

What is the IUPAC name of 1-O,1-O-diethyl 4-O-methyl (3E)-2-methylbuta-1,3-diene-1,1,4-tricarboxylate?
The IUPAC name of 1-O,1-O-diethyl 4-O-methyl (3E)-2-methylbuta-1,3-diene-1,1,4-tricarboxylate (CID 134993328) is 1-O,1-O-diethyl 4-O-methyl (3E)-2-methylbuta-1,3-diene-1,1,4-tricarboxylate.
What is the SMILES notation for 1-O,1-O-diethyl 4-O-methyl (3E)-2-methylbuta-1,3-diene-1,1,4-tricarboxylate?
The canonical SMILES for 1-O,1-O-diethyl 4-O-methyl (3E)-2-methylbuta-1,3-diene-1,1,4-tricarboxylate is CCOC(=O)C(C(=O)OCC)=C(C)/C=C/C(=O)OC.
What is the InChIKey of 1-O,1-O-diethyl 4-O-methyl (3E)-2-methylbuta-1,3-diene-1,1,4-tricarboxylate?
The InChIKey is OPBGSOAXLOMTHH-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H18O6/c1-5-18-12(15)11(13(16)19-6-2)9(3)7-8-10(14)17-4/h7-8H,5-6H2,1-4H3/b8-7+.
What are the key properties of 1-O,1-O-diethyl 4-O-methyl (3E)-2-methylbuta-1,3-diene-1,1,4-tricarboxylate?
1-O,1-O-diethyl 4-O-methyl (3E)-2-methylbuta-1,3-diene-1,1,4-tricarboxylate has a molecular weight of 270.28 g/mol, XLogP of 1.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,1-O-diethyl 4-O-methyl (3E)-2-methylbuta-1,3-diene-1,1,4-tricarboxylate is sourced from PubChem (CID 134993328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).